Mecarbam_CONF1060_water

Title:	Mecarbam_CONF1060_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382320
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF1060_water
S	-1.543602	0.239215	1.869198
S	-3.488113	-0.721613	-0.560939
P	-1.643951	-0.437168	-0.100455
O	-0.778964	0.570934	-0.990155
O	-0.637167	-1.670680	-0.227429
O	2.938771	0.425795	-1.067884
O	0.327728	2.647876	1.669642
O	2.536725	-0.732085	0.801611
N	1.931654	1.487426	0.611810
C	0.259692	0.336409	2.115284
C	0.838438	1.568647	1.451496
C	-1.313733	1.871187	-1.335797
C	-0.923027	-2.912370	0.449314
C	2.372843	2.739318	-0.010271
C	2.473011	0.284364	0.153697
C	-1.836295	1.875866	-2.748660
C	0.248035	-3.836843	0.249755
C	3.601939	-0.695605	-1.685078
C	2.615079	-1.640830	-2.324469
H	0.714687	-0.608916	1.856033
H	0.393434	0.467353	3.192039
H	-0.486320	2.569235	-1.222343
H	-2.091129	2.164791	-0.626630
H	-1.838653	-3.340700	0.037376
H	-1.086875	-2.719320	1.512346
H	2.297459	3.542571	0.714652
H	1.773381	2.994312	-0.883237
H	3.414576	2.658375	-0.300933
H	-1.059566	1.597137	-3.460578
H	-2.172229	2.882753	-2.997846
H	-2.681816	1.199391	-2.867143
H	0.044677	-4.777978	0.760522
H	1.163875	-3.419415	0.667759
H	0.409662	-4.057579	-0.805200
H	4.236380	-1.200738	-0.956769
H	4.247043	-0.244497	-2.435994
H	3.167365	-2.429694	-2.835608
H	1.960270	-2.114943	-1.594556
H	1.999613	-1.131169	-3.065740

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.822601
S1	P3	2.084969
S2	P3	1.921949
P3	O5	1.597275
P3	O4	1.598761
O4	C12	1.447793
O5	C13	1.442737
O6	C15	1.314989
O6	C18	1.441617
O7	C11	1.213733
O8	C15	1.207071
N9	C14	1.465901
N9	C11	1.380866
N9	C15	1.396529
C10	H21	1.092902
C10	H20	1.080681
C10	C11	1.514586
C12	H22	1.088465
C12	H23	1.092459
C12	C16	1.506411
C13	C17	1.505277
C13	H25	1.092772
C13	H24	1.091572
C14	H26	1.084625
C14	H28	1.084548
C14	H27	1.089241
C16	H29	1.089874
C16	H30	1.090306
C16	H31	1.089294
C17	H32	1.089942
C17	H33	1.089833
C17	H34	1.089852
C18	C19	1.508696
C18	H35	1.090004
C18	H36	1.087903
C19	H38	1.089188
C19	H37	1.090224
C19	H39	1.089970

Solvation input


CPCM Dielectric	-0.03588514Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.98811867	Eh
Nuclear Repulsion	2202.90161546	Eh
Electronic Energy	-4164.88973413	Eh
One Electron Energy	-7083.52047440	Eh
Two Electron Energy	2918.63074028	Eh
Potential Energy	-3918.33015389	Eh
Kinetic Energy	1956.34203523	Eh
Virial Ratio	2.00288604
Dispersion correction	-0.023432793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.22406	-12.33392	2.89014
y	-5.20997	4.84159	-0.36838
z	-13.80103	12.81415	-0.98688
μ [Debye]			7.81889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98811867	Eh
Final Single Point Energy	-1962.01155146
CPCM Dielectric	-0.03588514	Eh
Nuclear Repulsion	2202.90161546	Eh
Dispersion correction	-0.023432793	Eh

Report data

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